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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Filling the cellulosic bio-economy gap by utilizing a wedge approach combined with stakeholder collaboration

The price gap between the market and breakeven prices of cellulosic biomass for farmers represents a significant barrier to the development of a low-carbon cellulosic bioeconomy. Using a bottom-up, agent-based modeling tool that replicates the behaviors and interactions of key stakeholders, this study analyzes the emergence of a cellulosic bioeconomy at the local scale through a wedge approach that examines an integrated portfolio of multiple policy options, including subsidies for small-scale bioproducts and environmental credits. Here, the role of collaboration among multiple stakeholders, such as biomass producers (farmers), bio-refinery industry, government, and society, is assessed for filling the price gap. Using the Sangamon River Basin as a case study site, we evaluate the effectiveness of the wedge approach by comparing simulation results from multiple scenarios, each incorporating different combinations of bioeconomy wedges, with and without stakeholder collaboration. Results underscore that active collaboration among stakeholders acts as a catalyst enlarging the effectiveness of bioeconomy wedges. Including the carbon credits and environmental value in the policy portfolio is found to bridge the price gap through collective contributions from diverse stakeholders, where the cellulosic biofuel and bioproduct industry plays a pivotal role. Although this study is conducted at the local watershed scale, the methodology and findings offer valuable insights for market development in other watersheds and the potential scaling of local markets to regional and national levels.

09 BIOMASS FUELS↗
DOE OSTI2022

Impact of changes in protective behaviors and out-of-household activities by age on COVID-19 transmission and hospitalization in Chicago, Illinois

Even with an efficacious vaccine, protective behaviors (social distancing, masking) are essential for preventing COVID-19 transmission and could become even more important if current or future variants evade immunity from vaccines or prior infection. Here we created an agent-based model representing the Chicago population and conducted experiments to determine the effects of varying adult out-of-household activities (OOHA), school reopening, and protective behaviors across age groups on COVID-19 transmission and hospitalizations. From September-November 2020, decreasing adult protective behaviors and increasing adult OOHA both substantially impacted COVID-19 outcomes; school reopening had relatively little impact when adult protective behaviors and OOHA were maintained. As of November 1, 2020, a 50% reduction in young adult (age 18-40) protective behaviors resulted in increased latent infection prevalence per 100,000 from 15.93 (IQR 6.18, 36.23) to 40.06 (IQR 14.65, 85.21)and 19.87 (IQR 6.83, 46.83) to 47.74 (IQR 18.89, 118.77) with 15% and 45% school reopening. Increasing adult (age ≥18) OOHA from 65% to 80% of pre-pandemic levels resulted in increased latent infection prevalence per 100,000 from 35.18 (IQR 13.59, 75.00) to 69.84 (IQR 33.27, 145.89) and 38.17 (IQR 15.84, 91.16) to 80.02 (IQR 30.91, 186.63) with 15% and 45% school reopening. Similar patterns were observed for hospitalizations. In areas without widespread vaccination coverage, interventions to maintain adherence to protective behaviors, particularly among younger adults and in out-of-household settings, remain a priority for preventing COVID-19 transmission.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Demographic Microsimulator for Integrated Urban Systems: Adapting Panel Survey of Income Dynamics to Capture the Continuum of Life

Agent-based models (ABMs) simulate activity and travel decisions at the disaggregate level of households, and individuals. To do this, ABMs require detailed information pertaining to socioeconomic and demographic characteristics of individuals. Various synthetic population generators (SPGs) have been proposed to address this need. However, most of the SPGs currently in practice are cross-sectional in nature, and do not account for the interrelationships among household's or individual's life progression. This is a major shortcoming of SPGs as literature has shown that transportation decisions are impacted by lifecycle events that unfold over a span of time. While some demographic evolution simulators have been proposed to address this shortcoming, they: i) are developed using cross-sectional data, ii) do not capture the full spectrum of lifecycle events and their interdependency. Overcoming these drawbacks, this paper proposes a Demographic Microsimulator (DEMOS) which captures the 'continuum of life' by accounting for a range of household-, and individual-level lifecycle events. DEMOS is developed using the Panel Survey of Income Dynamics, which is one of the world's longest running longitudinal surveys. DEMOS sub-models consider key lifecycle events which are influenced by a host of demographic variables. The whole framework is applied to evolve the population of San Francisco Bay Area over a 9-year horizon. Results indicate that the household and individual evolution are tightly connected, and that the structural framework (i.e., model sequencing) is a key element in capturing the population trend accurately.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2023

Implanting Transition Metal into Li 2 O-Based Cathode Prelithiation Agent for High-Energy-Density and Long-Life Li-Ion Batteries

Compensating the irreversible loss of limited active lithium (Li) is essentially important for improving the energy-density and cycle-life of practical Li-ion battery full-cell, especially after employing high-capacity but low initial coulombic efficiency anode candidates. Introducing prelithiation agent can provide additional Li source for such compensation. Herein, we precisely implant trace Co (extracted from transition metal oxide) into the Li site of Li 2 O, obtaining (Li 0.66 Co 0.11$\square$0.23 ) 2 O (CLO) cathode prelithiation agent. Further, the synergistic formation of Li vacancies and Co-derived catalysis efficiently enhance the inherent conductivity and weaken the Li-O interaction of Li 2 O, which facilitates its anionic oxidation to peroxo/superoxo species and gaseous O 2 , achieving 1642.7 mAh/g ~Li2O prelithiation capacity (≈980 mAh/g for prelithiation agent). Coupled 6.5 wt % CLO-based prelithiation agent with LiCoO 2 cathode, substantial additional Li source stored within CLO is efficiently released to compensate the Li consumption on the SiO/C anode, achieving 270 Wh/kg pouch-type full-cell with 92 % capacity retention after 1000 cycles.

25 ENERGY STORAGE↗
DOE OSTI2025

Propagating synthetic populations with dynamic Bayesian networks: a framework for long-horizon demographic forecasting

This study presents a dynamic demographic microsimulator using dynamic Bayesian networks to forecast long–term changes in household and individual life events. Leveraging longitudinal Panel Study of Income Dynamics (PSID) data, two networks for individuals and households were modeled to simulate transitions in employment, income, education, marriage, childbirth, leaving the parental home, home ownership, mortality, and household formation or dissolution. Across 1,000 simulation runs spanning 24 years, household–level outcomes remain highly accurate and individual–level predictions reasonable. Although accuracy naturally declines with projection horizon, performance remains promising at both levels. This study addresses a key limitation of existing population synthesis models, which typically generate only a single static snapshot of the population. In conclusion, by introducing a framework that propagates cross-sectional outputs into the future, the microsimulator enables the tracking of demographic evolution over time, enhances realism in population-based simulations, and supplies credible inputs to agent-based travel demand models.

Demographic modeling↗
DOE OSTI2024

The safety of magnetic resonance imaging contrast agents

Gadolinium-based contrast agents are increasingly used in clinical practice. While these pharmaceuticals are verified causal agents in nephrogenic systemic fibrosis, there is a growing body of literature supporting their role as causal agents in symptoms associated with gadolinium exposure after intravenous use and encephalopathy following intrathecal administration. Gadolinium-based contrast agents are multidentate organic ligands that strongly bind the metal ion to reduce the toxicity of the metal. The notion that cationic gadolinium dissociates from these chelates and causes the disease is prevalent among patients and providers. We hypothesize that non-ligand-bound (soluble) gadolinium will be exceedingly low in patients. Soluble, ionic gadolinium is not likely to be the initial step in mediating any disease. The Kidney Institute of New Mexico was the first to identify gadolinium-rich nanoparticles in skin and kidney tissues from magnetic resonance imaging contrast agents in rodents. In 2023, they found similar nanoparticles in the kidney cells of humans with normal renal function, likely from contrast agents. We suspect these nanoparticles are the mediators of chronic toxicity from magnetic resonance imaging contrast agents. This article explores associations between gadolinium contrast and adverse health outcomes supported by clinical reports and rodent models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Inferring pesticide toxicity to honey bees from a field‐based feeding study using a colony model and Bayesian inference

Abstract Honey bees are crucial pollinators for agricultural crops but are threatened by a multitude of stressors including exposure to pesticides. Linking our understanding of how pesticides affect individual bees to colony‐level responses is challenging because colonies show emergent properties based on complex internal processes and interactions among individual bees. Agent‐based models that simulate honey bee colony dynamics may be a tool for scaling between individual and colony effects of a pesticide. The U.S. Environmental Protection Agency (USEPA) and U.S. Department of Agriculture (USDA) are developing the VarroaPop + Pesticide model, which simulates the dynamics of honey bee colonies and how they respond to multiple stressors, including weather, Varroa mites, and pesticides. To evaluate this model, we used Approximate Bayesian Computation to fit field data from an empirical study where honey bee colonies were fed the insecticide clothianidin. This allowed us to reproduce colony feeding study data by simulating colony demography and mortality from ingestion of contaminated food. We found that VarroaPop + Pesticide was able to fit general trends in colony population size and structure and reproduce colony declines from increasing clothianidin exposure. The model underestimated adverse effects at low exposure (36 µg/kg), however, and overestimated recovery at the highest exposure level (140 µg/kg), for the adult and pupa endpoints, suggesting that mechanisms besides oral toxicity‐induced mortality may have played a role in colony declines. The VarroaPop + Pesticide model estimates an adult oral LD 50 of 18.9 ng/bee (95% CI 10.1–32.6) based on the simulated feeding study data, which falls just above the 95% confidence intervals of values observed in laboratory toxicology studies on individual bees. Overall, our results demonstrate a novel method for analyzing colony‐level data on pesticide effects on bees and making inferences on pesticide toxicity to individual bees.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

plastic-abm [SWR 23-74]

The plastic agent-based model (ABM) built with the MESA python library simulates agents decisions to recycle plastic waste according to an extended version of the theory of planned behavior.

Walzberg, Julien↗
DOE OSTI2024

CACTUS: Chemistry Agent Connecting Tool Usage to Science

Large language models (LLMs) have shown remarkable potential in various domains but often lack the ability to access and reason over domain-specific knowledge and tools. In this article, we introduce Chemistry Agent Connecting Tool-Usage to Science (CACTUS), an LLM-based agent that integrates existing cheminformatics tools to enable accurate and advanced reasoning and problem-solving in chemistry and molecular discovery. We evaluate the performance of CACTUS using a diverse set of open-source LLMs, including Gemma-7b, Falcon-7b, MPT-7b, Llama3-8b, and Mistral-7b, on a benchmark of thousands of chemistry questions. Our results demonstrate that CACTUS significantly outperforms baseline LLMs, with the Gemma-7b, Mistral-7b, and Llama3-8b models achieving the highest accuracy regardless of the prompting strategy used. Moreover, we explore the impact of domain-specific prompting and hardware configurations on model performance, highlighting the importance of prompt engineering and the potential for deploying smaller models on consumer-grade hardware without a significant loss in accuracy. By combining the cognitive capabilities of open-source LLMs with widely used domain-specific tools provided by RDKit, CACTUS can assist researchers in tasks such as molecular property prediction, similarity searching, and drug-likeness assessment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Enhancing Operational Safety via Agentic Dialogue Hazard Identification Analysis

Operational safety in high-stakes domains such as industrial process control, autonomous, and safety-critical systems demand reliable hazard identification. While large language models (LLMs) have shown promise in automating safety analysis tasks, single-turn, monolithic inference is brittle: it lacks the self-correction, deliberation, and contextual refinement that safety engineers apply iteratively. In this paper, we introduce HAZDIAL, a framework that investigates whether structured agentic dialogue (multi-agent, multi-turn interactions) improves the quality of NLP-based hazard identification over single-pass baselines. We systematically compare two dialogue modalities: adversarial debate and constructive discussion, and propose an genetic algorithm-based agentic interaction optimization. We evaluate all configurations against a curated golden dataset using standard classification metrics (accuracy, precision, recall, F1) and a novel dialogue metrics. This work advances the intersection of dialogue systems, multi-agent reasoning, and AI safety, providing empirical evidence for dialogue-driven hazard analysis.

Das, Sanjay [ORNL] (ORCID:0009000542591915)↗
DOE OSTI2023

Distributed Optimal Power Management for Battery Energy Storage Systems: A Novel Accelerated Tracking ADMM Approach

Optimal power management (OPM) is critical for large-scale battery energy storage systems. Today’s methods often require formidable computational effort due to the design based on centralized numerical optimization. Thus, this paper investigates computationally distributed OPM where the agents based on the cells communicate over a network to cooperatively solve the OPM problem. We propose an accelerated tracking alternating direction method of multipliers (ADMM) algorithm to solve the distributed OPM. The proposed algorithm embeds dynamic average consensus and Nesterov’s acceleration technique in the ADMM algorithm. Not only is the proposed algorithm fully distributed without a need for fusion or aggregating nodes, but it also accelerates convergence. The paper formulates the OPM in a model predictive control framework where it seeks to regulate the charging/discharging power of each battery cell to minimize the total power losses and promote balanced use of the constituent cells while complying with the safety constraints. The paper provides ample simulation results to demonstrate the effectiveness and advantages of the proposed distributed OPM in terms of computation and convergence.

Farakhor, Amir↗
DOE OSTI2024

Exploring impacts of electricity tariff on charging infrastructure planning: An activity-based approach

In the past decade, electric vehicles (EVs) have gained popularity for their efficiency and environmental benefits. Advances in battery technology and charging equipment have yielded long-range EVs and fast-charging. However, many major cities lack adequate charging infrastructure for daily EV use. This study addresses this gap by integrating activity-based modeling, charging behavior simulation, and charging infrastructure optimization. The research utilizes the POLARIS agent-based transportation model to accurately capture user activities, trip patterns, and traffic flows. Additionally, the study investigates the impact of fixed and spatiotemporal electricity rate distributions on optimal charging infrastructure deployment. The framework is applied to the Chicago regional area network and analyzed under various EV ownership scenarios. Further, the results reveal significant impacts of the charging pricing strategy on user decision-making and charging demand distribution. There is also a need for consistent pricing policies in charging infrastructure planning and operational phases to avoid drops in service quality.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

cabbi-bio/BECT-ABM

The emergence of the cellulosic bioeconomy requires not only adequate technological, economic, and policy advances, but also effective communication and coordination among the multiple stakeholders in the bioeconomy community. Aiming to facilitate stakeholder communication and collaboration for cellulosic bioeconomy growth, an agent-based model is developed as a community communication tool in this study. The tool simulates the behaviors and interactions of key stakeholders, as well as the responses and interactions between the stakeholders and biophysical, socioeconomic, and environmental conditions. The agent behavior rules are developed and validated based on behavior and economic theories and information attained from a stakeholder focus group study and a land use survey.

Yang, Pan↗
DOE OSTI2024

Dataset for: Price Controls for Scarcity Events in Real-Time and Transactive Energy Systems

Real time pricing (RTP) is often promoted as a mechanism to improve the economic efficiency of the electricity system. However, many regulators have been hesitant to adopt RTP due to concerns about exposing customers to extreme price swings. To balance these concerns, this paper proposes a methodology for establishing price controls, based on the supply of demand-side flexibility in the system. As an illustrative example, we measure price responsiveness using an agent-based simulation model that is representative of the ERCOT market. The model is composed of a distribution feeder that has 250 customers with active agents controlling their HVAC systems in response to the historical ERCOT RTP with an artificially added high-price event. These agents are subjected to increasing electricity prices during the event, which we then use to create a supply curve for demand-side resources in our modeled scarcity event. We set potential price caps at points on the supply curve where customers’ have exhausted their flexible capacity. Using historical prices, we examine the systemic costs of these price caps, and present regulatory options for recouping them. Utilities and regulators interested in limiting consumer risk from dynamic pricing can utilize these methods to develop rate structures and encourage conservation. The attached data upload allows for the duplication or modification of the analysis performed in this study.

Kerby, Jessica R↗
DOE OSTI2022

Multi-Level Impacts of Extreme Climate-Related Events on Food Supply Chain: Idaho Potato's Case Study

Background: The world is experiencing frequent extreme weather events like droughts, floods, snowstorms, and shifting of seasons due to climate change. Increasing frequencies and severity of these extreme weather events threaten food security because agriculture is extremely vulnerable to climate change. Higher temperature reduces overall yields of the desirable crops but proliferates weeds and harmful pests. Current data shows that every year U.S. farmers spend more than 11 billion USD to fight weeds and this number is expected to rise in the coming years due to climate change. Due to droughts, the water required for irrigation is becoming scarcer. Since many areas are becoming climatically unusable for crop production, the amount of farmland area is shrinking rapidly. In addition, changes in precipitation patterns are causing crop failures and negatively impacting expected yields. In this study, we investigated how different extreme climate events impact different stages of a food supply chain. Approach: As a case study, we chose Idaho’s potato supply chain (SC). Idaho is the top potato producing state in the U.S. and contributes around 30% of the nation’s potato production. Using the agent-based modeling (ABM) approach, we developed a multi-echelon potato supply chain computer simulation model with six types of agents – seed producers, farmers, shippers, processors, retailers, and logistics companies. In addition to the baseline scenario, we developed two additional climate-related disruption events – drought and snowstorm. We investigated how each of these disruption events impacts different stakeholders across the supply chain in terms of revenue and some other key performance metrics such as lead time, food waste, number of delayed orders, and order fulfillment rate. Results: Extreme climate events not only impact the growers but there is also cascading ripple effects downstream of the supply chain. The methodology developed in this study could be applied to other food and agricultural SC to understand the vulnerabilities of the different links. The findings would potentially help to adopt new policies for the well-being of the overall SC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Modeling Electric Vehicle Charging Load Using Origin-Destination Data

The accelerating adoption of electric vehicles (EVs) poses challenges to the power grid, necessitating precise representation of mobility patterns for effective infrastructure upgrades. Traditional simulation-based charging demand estimation faces limitations in generating trip chains reflective of actual travel patterns without complex network modeling. Hence, an innovative agent-based trip chain generation model is introduced to overcome these challenges. Drawing from the National Household Travel Survey (NHTS) and the NextGen NHTS origin-destination add-on data for Clarke County, Georgia, this study proposes a simulation method capturing both temporal and spatial mobility patterns without relying on extensive network topology data. The resulting trip chains predict EV charging load at the Census Block Group level, validated with a 1.03 correlation to actual trip counts, affirming their reflective accuracy. Two charging scenarios, residential-only and charging-everywhere, reveal distinct demand profiles. The charging-everywhere scenario aligns closely with the trip profile, while the residential-only scenario exhibits an afternoon peak slightly surpassing the former. This study contributes a data-driven charging demand estimation methodology, offering critical insights for grid resiliency planning amid the evolving landscape of EV adoption.

Pan, Melrose↗
DOE OSTI2023

Multi-stage charging and discharging of electric vehicle fleets

Fleets of electric vehicles will likely shift electricity demand, and the effect of upstream charging emissions will come from generation sources that are dispatched in response. This study proposes a multi-stage charging and discharging problem to translate low-cost energy transactions into vehicle dispatch decisions. A day-ahead charging optimization problem minimizes electricity purchases and marginal emissions damages, with energy transactions becoming targets in an optimization-based dispatch strategy for an on-demand shared autonomous electric vehicle (SAEV) fleet. The framework was tested for Austin, Texas, using an agent-based simulator. Fleets can schedule charging to lower daily power costs (averaging 15.5% or $\$0.79$/day/SAEV) while reducing health damages from generation-related pollution (2.8% or $\$0.43$/day/SAEV). Finally, fleet managers can increase profits ($\$8$ per SAEV per day) by adopting a multi-stage charging and discharging strategy that can serve more passengers per day than price-agnostic dispatch strategies.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

National Security Programs - Cyber: MMAREJBLIGE – Modular Multi Agent Grid Emulation for Joined Breakdowns in Linked Generative Emulations - 23-0644

Modular Multi Agent Grid Emulations for Joined Breakdowns in Linked Generative Emulations (MMAREJBLIGE) introduces an agent-based modeling framework into real-time cyber-physical emulation to achieve a context-aware environment that introduces operator/attacker/external-condition variability to improve emulation fidelity and testing rigor. We detail our agent framework design, internal communication via message passing, and time synchronization, as well as the individual components of the system. We include a brief analysis of several scenarios run on a real-time, hardware-in-the-loop, Industrial Control Systems (ICS) test-bed which include normal operation, physical disruption, disruption with mitigation, and disruption with mitigation during a cyber denial-of-service (DOS) attack.

42 ENGINEERING↗